3-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]propylphosphonic acid

C22H28NO3P — CID 118729903

IUPAC3-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]propylphosphonic acid
SMILESCN(CCC=C1c2ccccc2CCc2ccccc21)CCCP(=O)(O)O
InChIInChI=1S/C22H28NO3P/c1-23(16-7-17-27(24,25)26)15-6-12-22-20-10-4-2-8-18(20)13-14-19-9-3-5-11-21(19)22/h2-5,8-12H,6-7,13-17H2,1H3,(H2,24,25,26)
InChIKeyNWPXNXJISVADFT-UHFFFAOYSA-N
MW385.44 g/mol
LogP4.11
Rot. Bonds7

About 3-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]propylphosphonic acid

3-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]propylphosphonic acid (PubChem CID 118729903) has the molecular formula C22H28NO3P and a molecular weight of 385.44 g/mol. Its IUPAC name is 3-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]propylphosphonic acid.

Molecular Properties

Compound Name3-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]propylphosphonic acid
PubChem CID118729903
Molecular FormulaC22H28NO3P
Molecular Weight385.44 g/mol
Exact Mass385.18
IUPAC Name3-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]propylphosphonic acid
SMILESCN(CCC=C1c2ccccc2CCc2ccccc21)CCCP(=O)(O)O
InChIInChI=1S/C22H28NO3P/c1-23(16-7-17-27(24,25)26)15-6-12-22-20-10-4-2-8-18(20)13-14-19-9-3-5-11-21(19)22/h2-5,8-12H,6-7,13-17H2,1H3,(H2,24,25,26)
InChIKeyNWPXNXJISVADFT-UHFFFAOYSA-N
XLogP4.11
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 3-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]propylphosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]propylphosphonic acid?
The IUPAC name of 3-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]propylphosphonic acid (CID 118729903) is 3-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]propylphosphonic acid.
What is the SMILES notation for 3-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]propylphosphonic acid?
The canonical SMILES for 3-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]propylphosphonic acid is CN(CCC=C1c2ccccc2CCc2ccccc21)CCCP(=O)(O)O.
What is the InChIKey of 3-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]propylphosphonic acid?
The InChIKey is NWPXNXJISVADFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28NO3P/c1-23(16-7-17-27(24,25)26)15-6-12-22-20-10-4-2-8-18(20)13-14-19-9-3-5-11-21(19)22/h2-5,8-12H,6-7,13-17H2,1H3,(H2,24,25,26).
What are the key properties of 3-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]propylphosphonic acid?
3-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]propylphosphonic acid has a molecular weight of 385.44 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]propylphosphonic acid is sourced from PubChem (CID 118729903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).